1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene

C17H15ClF3NO3 — CID 57055193

IUPAC1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene
SMILESCCCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClF3NO3/c1-2-3-4-11-9-13(6-7-15(11)22(23)24)25-16-8-5-12(10-14(16)18)17(19,20)21/h5-10H,2-4H2,1H3
InChIKeyDTHTUSLGDUDJCC-UHFFFAOYSA-N
MW373.76 g/mol
LogP6.40
Rot. Bonds6

About 1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene

1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene (PubChem CID 57055193) has the molecular formula C17H15ClF3NO3 and a molecular weight of 373.76 g/mol. Its IUPAC name is 1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene
PubChem CID57055193
Molecular FormulaC17H15ClF3NO3
Molecular Weight373.76 g/mol
Exact Mass373.07
IUPAC Name1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene
SMILESCCCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClF3NO3/c1-2-3-4-11-9-13(6-7-15(11)22(23)24)25-16-8-5-12(10-14(16)18)17(19,20)21/h5-10H,2-4H2,1H3
InChIKeyDTHTUSLGDUDJCC-UHFFFAOYSA-N
XLogP6.40
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.76
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene (CID 57055193) is 1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene is CCCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene?
The InChIKey is DTHTUSLGDUDJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO3/c1-2-3-4-11-9-13(6-7-15(11)22(23)24)25-16-8-5-12(10-14(16)18)17(19,20)21/h5-10H,2-4H2,1H3.
What are the key properties of 1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene?
1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene has a molecular weight of 373.76 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-4-nitrophenoxy)-2-chloro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 57055193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).